< Back to small molecule database

3-Octyl-5,5-diphenylimidazolidine-2,4-dione

E3L055573
Internal ID: BDB055573
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055573/BDB055573.sdf
Basic Properties
Compound ID
E3L055573
Internal ID
BDB055573
Molecular formula
C23H28N2O2
Molecular weight
364.489000
Exact mass
364.215078
XLogP
4.8425
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
JQWCZAYQDXLFEW-UHFFFAOYSA-N
SMILES
CCCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
Aliases
BDBM50422762 (preferred) 3-Octyl-5,5-diphenylimidazolidine-2,4-dione (source_name) BDBM50422762 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50422762 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422762 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID44294262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055573/BDB055573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055573/BDB055573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055573/BDB055573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055573/BDB055573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055573/BDB055573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422762 IC50 153 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422762 Kd 48 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1